GENERAL INFO

Title: A9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67405
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H21BrAuP
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1112.74133625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 -10.2829 0.7273 10.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3895 -102.2521 -150.7531 -2.7584 -0.3925 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -1112.74133625 Eh
Zero-point correction 0.326251 Eh
Thermal correction to Energy 0.349044 Eh
Thermal correction to Enthalpy 0.349988 Eh
Thermal correction to Gibbs Free Energy 0.271301 Eh
Sum of electronic and zero-point Energies -1112.415086 Eh
Sum of electronic and thermal Energies -1112.392292 Eh
Sum of electronic and thermal Enthalpies -1112.391348 Eh
Sum of electronic and thermal Free Energies -1112.470035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 -10.2829 0.7273 10.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3894 -102.2521 -150.7531 -2.7584 -0.3925 -0.0225

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